[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid

C23H31F3N2O5 — CID 155833466

IUPAC[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3(CCN(C(=O)[C@@H]4CCCO4)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-6-18(7-5-17)15-22-12-14-26-21(16-22)8-10-23(11-9-21)20(24)19-3-2-13-25-19;3-2(4,5)1(6)7/h4-7,19H,2-3,8-16H2,1H3;(H,6,7)/t19-;/m0./s1
InChIKeyUJQXWYUJVFEVIA-FYZYNONXSA-N
MW472.50 g/mol
LogP3.00
Rot. Bonds3

About [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid

[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155833466) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155833466
Molecular FormulaC23H31F3N2O5
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Name[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCOC3(CCN(C(=O)[C@@H]4CCCO4)CC3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-6-18(7-5-17)15-22-12-14-26-21(16-22)8-10-23(11-9-21)20(24)19-3-2-13-25-19;3-2(4,5)1(6)7/h4-7,19H,2-3,8-16H2,1H3;(H,6,7)/t19-;/m0./s1
InChIKeyUJQXWYUJVFEVIA-FYZYNONXSA-N
XLogP3.00
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247014
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971292
[1-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-9-yl]-[(2R)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155868249
2-[[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155840227
cyclopropyl-[2-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 97450466
3-[[9-(cyclopentanecarbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methyl]benzoic acid;formic acid
CID 154911849
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939
[(2S)-2-(4-methylphenyl)-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone
CID 146504722
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 6977914
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155833466) is [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCOC3(CCN(C(=O)[C@@H]4CCCO4)CC3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is UJQXWYUJVFEVIA-FYZYNONXSA-N. The full InChI is InChI=1S/C21H30N2O3.C2HF3O2/c1-17-4-6-18(7-5-17)15-22-12-14-26-21(16-22)8-10-23(11-9-21)20(24)19-3-2-13-25-19;3-2(4,5)1(6)7/h4-7,19H,2-3,8-16H2,1H3;(H,6,7)/t19-;/m0./s1.
What are the key properties of [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid?
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.50 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[(2S)-oxolan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).